N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride

C14H17ClF3N5O — CID 67846222

IUPACN-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCCC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cccc2[nH]1
InChIInChI=1S/C14H16F3N5O.ClH/c15-14(16,17)9-3-1-4-10-8(9)7-11(21-10)12(23)22-13(19)20-6-2-5-18;/h1,3-4,7,21H,2,5-6,18H2,(H3,19,20,22,23);1H
InChIKeyPOKOLRMXYMPDAQ-UHFFFAOYSA-N
MW363.77 g/mol
LogP2.00
Rot. Bonds4

About N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride

N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride (PubChem CID 67846222) has the molecular formula C14H17ClF3N5O and a molecular weight of 363.77 g/mol. Its IUPAC name is N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
PubChem CID67846222
Molecular FormulaC14H17ClF3N5O
Molecular Weight363.77 g/mol
Exact Mass363.11
IUPAC NameN-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
SMILESCl.NCCC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cccc2[nH]1
InChIInChI=1S/C14H16F3N5O.ClH/c15-14(16,17)9-3-1-4-10-8(9)7-11(21-10)12(23)22-13(19)20-6-2-5-18;/h1,3-4,7,21H,2,5-6,18H2,(H3,19,20,22,23);1H
InChIKeyPOKOLRMXYMPDAQ-UHFFFAOYSA-N
XLogP2.00
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride
CID 142650473
N-[N'-(3-aminopropyl)carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216346
4-chloro-N-[N'-(3-hydroxypropyl)carbamimidoyl]-1H-indole-2-carboxamide;hydrochloride
CID 70214924
4-chloro-N-[N'-(4-hydroxybutyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 70218084
N-[N'-(2-aminoethyl)carbamimidoyl]-1H-indole-2-carboxamide
CID 67645013
4-(aminomethyl)-N-(N'-methylcarbamimidoyl)-1H-indole-2-carboxamide
CID 67645266
N-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-1H-indole-2-carboxamide;dihydrochloride
CID 70216341
[4-(trifluoromethyl)-1H-indol-2-yl]methanamine
CID 117194261
6-[2-(aminomethyl)phenoxy]-N-(N'-methylcarbamimidoyl)-4-(trifluoromethyl)-1H-indole-2-carboxamide
CID 70218110
N-(N'-propylcarbamimidoyl)-1H-indole-2-carboxamide
CID 70213587
tert-butyl N-[3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propyl]carbamate;hydrochloride
CID 70216919
3-[[amino-(1H-indole-2-carbonylamino)methylidene]amino]propanoic acid
CID 67645669

Frequently Asked Questions

What is the IUPAC name of N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride (CID 67846222) is N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride is Cl.NCCC/N=C(\N)NC(=O)c1cc2c(C(F)(F)F)cccc2[nH]1.
What is the InChIKey of N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is POKOLRMXYMPDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O.ClH/c15-14(16,17)9-3-1-4-10-8(9)7-11(21-10)12(23)22-13(19)20-6-2-5-18;/h1,3-4,7,21H,2,5-6,18H2,(H3,19,20,22,23);1H.
What are the key properties of N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride?
N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 363.77 g/mol, XLogP of 2.00, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(3-aminopropyl)carbamimidoyl]-4-(trifluoromethyl)-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 67846222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).